4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole

C13H11Cl2F3N2S — CID 2746127

IUPAC4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)C1CCN(c2nc3c(Cl)cc(Cl)cc3s2)CC1
InChIInChI=1S/C13H11Cl2F3N2S/c14-8-5-9(15)11-10(6-8)21-12(19-11)20-3-1-7(2-4-20)13(16,17)18/h5-7H,1-4H2
InChIKeyQCJNXRNBKWDNGU-UHFFFAOYSA-N
MW355.21 g/mol
LogP5.38
Rot. Bonds1

About 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole

4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 2746127) has the molecular formula C13H11Cl2F3N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole
PubChem CID2746127
Molecular FormulaC13H11Cl2F3N2S
Molecular Weight355.21 g/mol
Exact Mass354.00
IUPAC Name4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)C1CCN(c2nc3c(Cl)cc(Cl)cc3s2)CC1
InChIInChI=1S/C13H11Cl2F3N2S/c14-8-5-9(15)11-10(6-8)21-12(19-11)20-3-1-7(2-4-20)13(16,17)18/h5-7H,1-4H2
InChIKeyQCJNXRNBKWDNGU-UHFFFAOYSA-N
XLogP5.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.21
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893518
1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-amine
CID 82192162
(2S,6S)-4-(4,6-dichloro-1,3-benzothiazol-2-yl)-2,6-dimethylmorpholine
CID 6925741
6-chloro-2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941765
1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580823
4-chloro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-amine
CID 79033428
2-[1-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172904123
2-chloro-4-(trifluoromethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 114562711
4-chloro-2-cyclopropyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 80950703
2-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 103757124
tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
CID 164928698
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole (CID 2746127) is 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole is FC(F)(F)C1CCN(c2nc3c(Cl)cc(Cl)cc3s2)CC1.
What is the InChIKey of 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is QCJNXRNBKWDNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F3N2S/c14-8-5-9(15)11-10(6-8)21-12(19-11)20-3-1-7(2-4-20)13(16,17)18/h5-7H,1-4H2.
What are the key properties of 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole?
4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 355.21 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 2746127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).